N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine

C18H28BrNO2 — CID 2237622

IUPACN-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine
SMILESCCOc1c(Br)cc(CNC2CCCCCCC2)cc1OC
InChIInChI=1S/C18H28BrNO2/c1-3-22-18-16(19)11-14(12-17(18)21-2)13-20-15-9-7-5-4-6-8-10-15/h11-12,15,20H,3-10,13H2,1-2H3
InChIKeyATTLEYLKIDJNPW-UHFFFAOYSA-N
MW370.33 g/mol
LogP5.06
Rot. Bonds6

About N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine

N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine (PubChem CID 2237622) has the molecular formula C18H28BrNO2 and a molecular weight of 370.33 g/mol. Its IUPAC name is N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine
PubChem CID2237622
Molecular FormulaC18H28BrNO2
Molecular Weight370.33 g/mol
Exact Mass369.13
IUPAC NameN-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine
SMILESCCOc1c(Br)cc(CNC2CCCCCCC2)cc1OC
InChIInChI=1S/C18H28BrNO2/c1-3-22-18-16(19)11-14(12-17(18)21-2)13-20-15-9-7-5-4-6-8-10-15/h11-12,15,20H,3-10,13H2,1-2H3
InChIKeyATTLEYLKIDJNPW-UHFFFAOYSA-N
XLogP5.06
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.33
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine?
The IUPAC name of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine (CID 2237622) is N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine.
What is the SMILES notation for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine?
The canonical SMILES for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine is CCOc1c(Br)cc(CNC2CCCCCCC2)cc1OC.
What is the InChIKey of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine?
The InChIKey is ATTLEYLKIDJNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrNO2/c1-3-22-18-16(19)11-14(12-17(18)21-2)13-20-15-9-7-5-4-6-8-10-15/h11-12,15,20H,3-10,13H2,1-2H3.
What are the key properties of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine?
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine has a molecular weight of 370.33 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine is sourced from PubChem (CID 2237622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).